S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate

C14H16O3S — CID 169457916

IUPACS-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O3S/c1-11(15)18-9-2-4-12-5-6-13-14(10-12)17-8-3-7-16-13/h2,4-6,10H,3,7-9H2,1H3
InChIKeyOAPOUNWXBLPTAH-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.14
Rot. Bonds3

About S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate

S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate (PubChem CID 169457916) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
PubChem CID169457916
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC NameS-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O3S/c1-11(15)18-9-2-4-12-5-6-13-14(10-12)17-8-3-7-16-13/h2,4-6,10H,3,7-9H2,1H3
InChIKeyOAPOUNWXBLPTAH-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
CID 18190716
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724776
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457926

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate (CID 169457916) is S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate?
The InChIKey is OAPOUNWXBLPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-11(15)18-9-2-4-12-5-6-13-14(10-12)17-8-3-7-16-13/h2,4-6,10H,3,7-9H2,1H3.
What are the key properties of S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate?
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate has a molecular weight of 264.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).